Theoretical study of defects of BN nanotubes: A molecular-mechanics study

2005 ◽  
Vol 28 (4) ◽  
pp. 419-422 ◽  
Author(s):  
Won Ha Moon ◽  
Ho Jung Hwang
Keyword(s):  
Molecular Mechanics ◽  
Theoretical Study ◽  
Bn Nanotubes

Theoretical study of hydrogen atom adsorbed on carbon-doped BN nanotubes

2006 ◽  
Vol 357 (4-5) ◽  
pp. 369-373 ◽  
Author(s):  
Feng Li ◽  
Yueyuan Xia ◽  
Mingwen Zhao ◽  
Xiangdong Liu ◽  
Boda Huang ◽  
...  
Keyword(s):  
Hydrogen Atom ◽  
Theoretical Study ◽  
Carbon Doped ◽  
Bn Nanotubes

Theoretical Study of Binding of Hydrated Zn(II) and Mg(II) Cations to 5‘-Guanosine Monophosphate. Toward Polarizable Molecular Mechanics for DNA and RNA

2003 ◽  
Vol 107 (33) ◽  
pp. 8669-8681 ◽  
Author(s):  
Nohad Gresh ◽  
Judit E. Šponer ◽  
Nad'a Špačková ◽  
Jerzy Leszczynski ◽  
Jiři Šponer
Keyword(s):  
Molecular Mechanics ◽  
Theoretical Study ◽  
Guanosine Monophosphate ◽  
Dna And Rna

scholarly journals Molecular Mechanics Study of the Cyclic and Unsymmetric Diborane(4) Compounds

2003 ◽  
Vol 3 ◽  
pp. 636-639
Author(s):  
N. Rendtorff ◽  
E. A. Castro
Keyword(s):  
Experimental Data ◽  
Molecular Mechanics ◽  
Satisfactory Agreement ◽  
Theoretical Study ◽  
Relative Stabilities ◽  
Molecular Mechanics Method ◽  
Energy Components

The results of a theoretical study on the structure of some diborane(4) compounds are presented in order to analyze the issue related to the relative stabilities of the 1,1- vs. 1,2-isomers. Through the employment of the molecular mechanics method, characteristic distances and angles are given and they are compared with available experimental data. In order to rationalize the results, the different energy components are discussed in a comparative fashion. We find a rather satisfactory agreement between theoretical and experimental data. Some possible future extensions are pointed out to complement this sort of analysis.

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